Metadata-Version: 2.4
Name: gromacs-mdkit
Version: 1.0.3
Summary: A molecular dynamics preprocessing toolkit for GROMACS
Author-email: Pengcheng Li <your-email@example.com>
License: MIT
Project-URL: Homepage, https://github.com/yourusername/gromacs-mdkit
Project-URL: Bug Tracker, https://github.com/yourusername/gromacs-mdkit/issues
Keywords: gromacs,molecular dynamics,chemistry,simulation
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Requires-Dist: rich>=13.0.0
Requires-Dist: periodictable>=1.6.0
Provides-Extra: dev
Requires-Dist: pytest; extra == "dev"
Requires-Dist: black; extra == "dev"
Requires-Dist: flake8; extra == "dev"

# GROMACS MDKit

[![PyPI version](https://img.shields.io/pypi/v/gromacs-mdkit.svg)](https://pypi.org/project/gromacs-mdkit/)
[![Python Versions](https://img.shields.io/pypi/pyversions/gromacs-mdkit.svg)](https://pypi.org/project/gromacs-mdkit/)
[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](https://opensource.org/licenses/MIT)

一个用于 GROMACS 分子动力学模拟的预处理工具包。

## ✨ 功能特性

- 🏗️ **自动构建模拟盒子**（使用 Packmol）
- 📄 **自动生成拓扑文件**（保持分子顺序）
- ⚙️ **提供 GROMACS 参数文件模板**
- 🔄 **简化预平衡工作流程**
- 🎨 **美观的命令行界面**（使用 Rich 库）
- 🧪 **测试模式**验证安装

## 📦 安装

```bash
pip install gromacs-mdkit
